| ChEBI50146_p0 (14333) |
| Formula | C20H33NO |
| MW | 303.49 |
| InChIKey | RYAUSSKQMZRMAI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 2 |
| Number_Bonds | 56 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 3 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.77 |
| logP | 4.2098 |
| PSA | 12.47 |
| MR | 99.723 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -65.21141 |
| PM7_Total_Energy_ev | -3384.35635 |
| PM7_Electronic_Energy_ev | -28425.06657 |
| PM7_Dipole_Debye | 1.66284 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.656 |
| PM7_LUMO_Energy_ev | 0.38 |
| PM7_COSMO_Area_square_ang | 373.37 |
| PM7_COSMO_Volue_cubic_ang | 428.85 |
| PM7_Electron_Affinity_ev | -0.38 |
| PM7_Ionization_Energy_ev | 8.656 |
| PM7_Energy_Gap_ev | 9.036 |
| PM7_Global_Hardness_ev | 4.518 |
| PM7_Global_Softness_ev | 0.2213368747233289 |
| PM7_Chemical_Potential_ev | -4.138 |
| PM7_Electronigativity_ev | 4.138 |
| PM7_Back_Donation_Energy_ev | -1.1295 |
| PM7_Electrophilicity_ev | 1.8949805223550245 |
| OPENEYE_Name | (2~{R},6~{S})-4-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine |
| SMILES | c1cc(ccc1CC(C)CN2CC(OC(C2)C)C)C(C)(C)C |
| Canonical_SMILES | C[C@@H](Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C |
| InChI | 1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 |
| InChI_3D | 1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1 |
| AuxInfo | 1/0/N:13,11,12,14,15,16,1,2,3,4,17,18,7,8,19,9,10,5,6,20,21,22/E:(2,3)(4,5,6)(7,8)(9,10)(13,14)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;;s13s17s18;s6s14s15s16;s7s8s18;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-1.38,-2.63,0;-1.38,-4.365,0;-2.3852,-2.63,0;-2.3852,-4.365,0;-.8825,-3.4975,0;-2.8929,-3.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;1.8675,-2.4975,0;-4.6429,-2.4975,0;-4.6429,-4.4975,0;-5.6429,-3.4975,0;.8675,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;-4.6429,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;-1.1294,-2.1974,0;-1.1294,-4.7977,0;-2.6339,-2.1963,0;-2.6339,-4.7988,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;1.8675,-1.9975,0;1.8675,-2.9975,0;2.3675,-2.4975,0;-4.1429,-2.4975,0;-5.1429,-2.4975,0;-4.6429,-1.9975,0;-5.1429,-4.4975,0;-4.1429,-4.4975,0;-4.6429,-4.9975,0;-5.6429,-2.9975,0;-5.6429,-3.9975,0;-6.1429,-3.4975,0;1.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-1.4975,0;.3675,-1.4975,0;.3675,-2.4975,0; |
| Duplicates | ChEBI50146_p0;ChEBI50147_p0;ChEBI50148_s0_p0;ChEBI50150_s0_p0;ChEBI50153_s0_p0;ChEBI143732_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50146_p0.sdf |